1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine

C23H18FN7OS2 — CID 158422976

IUPAC1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine
SMILESNc1ncc(-c2ccsc2)cn1.O=C(Nc1ccc(F)cc1)Nc1ncc(-c2ccsc2)cn1
InChIInChI=1S/C15H11FN4OS.C8H7N3S/c16-12-1-3-13(4-2-12)19-15(21)20-14-17-7-11(8-18-14)10-5-6-22-9-10;9-8-10-3-7(4-11-8)6-1-2-12-5-6/h1-9H,(H2,17,18,19,20,21);1-5H,(H2,9,10,11)
InChIKeyHASCTSYCJLOCEQ-UHFFFAOYSA-N
MW491.58 g/mol
LogP5.78
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine

1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine (PubChem CID 158422976) has the molecular formula C23H18FN7OS2 and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine
PubChem CID158422976
Molecular FormulaC23H18FN7OS2
Molecular Weight491.58 g/mol
Exact Mass491.10
IUPAC Name1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine
SMILESNc1ncc(-c2ccsc2)cn1.O=C(Nc1ccc(F)cc1)Nc1ncc(-c2ccsc2)cn1
InChIInChI=1S/C15H11FN4OS.C8H7N3S/c16-12-1-3-13(4-2-12)19-15(21)20-14-17-7-11(8-18-14)10-5-6-22-9-10;9-8-10-3-7(4-11-8)6-1-2-12-5-6/h1-9H,(H2,17,18,19,20,21);1-5H,(H2,9,10,11)
InChIKeyHASCTSYCJLOCEQ-UHFFFAOYSA-N
XLogP5.78
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-fluorophenyl)-3-pyrimidin-2-ylurea
CID 4066669
[3-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 69471057
4-[(5-thiophen-3-ylpyrimidin-2-yl)amino]phenol
CID 11587099
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-thiophen-3-ylurea
CID 11602733
1-(2-amino-4-fluorophenyl)-3-(4-fluorophenyl)urea
CID 16777898
1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)urea
CID 79531349
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-fluorophenyl)urea
CID 6539995
1-(4-fluorophenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 90496696
1-(4-fluorophenyl)-3-(thiadiazol-5-yl)urea
CID 11379409
1-[4-(aminomethyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)urea
CID 79504585
1-(4-fluoroanilino)-3-(4-fluorophenyl)urea
CID 27165314
(2,5-difluorophenyl)-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 11450654

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine?
The IUPAC name of 1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine (CID 158422976) is 1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine?
The canonical SMILES for 1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine is Nc1ncc(-c2ccsc2)cn1.O=C(Nc1ccc(F)cc1)Nc1ncc(-c2ccsc2)cn1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine?
The InChIKey is HASCTSYCJLOCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4OS.C8H7N3S/c16-12-1-3-13(4-2-12)19-15(21)20-14-17-7-11(8-18-14)10-5-6-22-9-10;9-8-10-3-7(4-11-8)6-1-2-12-5-6/h1-9H,(H2,17,18,19,20,21);1-5H,(H2,9,10,11).
What are the key properties of 1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine?
1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine has a molecular weight of 491.58 g/mol, XLogP of 5.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(5-thiophen-3-ylpyrimidin-2-yl)urea;5-thiophen-3-ylpyrimidin-2-amine is sourced from PubChem (CID 158422976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).